Materials Data on KAg5S3 by Materials Project

Abstract

KAg5S3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form face-sharing KS6 octahedra. There are three shorter (3.27 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded to six equivalent S2- atoms to form face-sharing KS6 octahedra. All K–S bond lengths are 3.28 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.42 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.77 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Ag1+ atoms.